338 Database entries


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OS: Linux, Windows

License: free for academic users, Registration

The stable release is v2.5 and features an interface to the ab-initio periodic Hartree-Fock/DFT software package, CRYSTAL, the EXAFS analysis program DL_EXCURV and GULP v1.3.1. The new version provides the ability to construct and visualize crystals, surfaces and molecules. The graphical user interface to CRYSTAL provides a simply and intuitive method of setting up input decks, and provides a powerful method of analysing the wavefunctions generated by CRYSTAL and hence of calculating associated properties. The code also provides a simple method of generating LEED patterns from complex surfaces and can provide both single domain and multiple domain patterns.


calculation and display of LEED patterns.
identification of the Miller indices of crystal and slab directions.
saving displayed structures as images or VRML.
support for 2D and 3D datasets.
an interface to CRYSTAL03 (and CRYSTAL98).
an interface to DL_EXCURV v1.0.
access to the UK Chemical Database Service for registered users.
support for remote job submission to HPCx

The CRYSTAL03/CRYSTAL98 interface has support for

running SCF jobs locally or remotely.
displaying charge and spin density isosurfaces or contour maps.
density of states plots.
band structure plots.